2554530
  -OEChem-04262412572D

 36 38  0     0  0  0  0  0  0999 V2000
    6.9784    0.1180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    3.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    3.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -1.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289    0.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    4.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2554530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQICAAADAjF3gS8iZIIAgiuAzT3TACTBIAxiBBY2DgoRNgIJKLg0dGEtAhgiADo2YcQgEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[1-(phenylmethyl)-3-thiophen-2-yl-pyrazol-4-yl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[1-benzyl-3-(2-thienyl)pyrazol-4-yl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
QPXDCSBPVLLSLU-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
310.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  20  8
10  12  8
10  13  8
11  15  8
12  16  8
13  17  8
15  18  8
16  19  8
17  19  8
18  20  8
4  5  8
4  9  8
5  7  8
7  8  8
8  9  8

$$$$